[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone

C24H25F6NO6S2 — CID 25256089

IUPAC[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
SMILESCC(C)(C1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2OC(F)(F)F)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F6NO6S2/c1-22(2,39(35,36)18-6-4-5-16(13-18)23(25,26)27)15-9-11-31(12-10-15)21(32)19-8-7-17(38(3,33)34)14-20(19)37-24(28,29)30/h4-8,13-15H,9-12H2,1-3H3
InChIKeyYUAUQYXSYMIINF-UHFFFAOYSA-N
MW601.59 g/mol
LogP5.11
Rot. Bonds6

About [4-methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone

[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone (PubChem CID 25256089) has the molecular formula C24H25F6NO6S2 and a molecular weight of 601.59 g/mol. Its IUPAC name is [4-methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
PubChem CID25256089
Molecular FormulaC24H25F6NO6S2
Molecular Weight601.59 g/mol
Exact Mass601.10
IUPAC Name[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
SMILESCC(C)(C1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2OC(F)(F)F)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F6NO6S2/c1-22(2,39(35,36)18-6-4-5-16(13-18)23(25,26)27)15-9-11-31(12-10-15)21(32)19-8-7-17(38(3,33)34)14-20(19)37-24(28,29)30/h4-8,13-15H,9-12H2,1-3H3
InChIKeyYUAUQYXSYMIINF-UHFFFAOYSA-N
XLogP5.11
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.59
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [4-methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone (CID 25256089) is [4-methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [4-methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone is CC(C)(C1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2OC(F)(F)F)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [4-methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The InChIKey is YUAUQYXSYMIINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F6NO6S2/c1-22(2,39(35,36)18-6-4-5-16(13-18)23(25,26)27)15-9-11-31(12-10-15)21(32)19-8-7-17(38(3,33)34)14-20(19)37-24(28,29)30/h4-8,13-15H,9-12H2,1-3H3.
What are the key properties of [4-methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone has a molecular weight of 601.59 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 25256089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).